GENERAL INFO

Title: 000161883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -838.859659511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8778 -0.1715 -0.2873 0.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3929 -98.0391 -107.0057 0.7140 -2.1671 -1.0268

JOB |

Energies

Energy Value Units
SCF Done: -838.859598713 Eh
Zero-point correction 0.259599 Eh
Thermal correction to Energy 0.275065 Eh
Thermal correction to Enthalpy 0.276009 Eh
Thermal correction to Gibbs Free Energy 0.215986 Eh
Sum of electronic and zero-point Energies -838.600000 Eh
Sum of electronic and thermal Energies -838.584534 Eh
Sum of electronic and thermal Enthalpies -838.583590 Eh
Sum of electronic and thermal Free Energies -838.643613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8809 -0.0447 0.3222 0.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2425 -98.0105 -106.9801 1.0199 -1.8672 0.9768

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